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add tests for supported and unsupported unit conversion when opening potentials

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This commit is contained in:
Axel Kohlmeyer
2020-07-02 23:07:01 -04:00
parent d331e75a14
commit 0b298c7193
1 changed files with 36 additions and 2 deletions
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38
unittest/formats/test_potential_file_reader.cpp
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@ -24,6 +24,7 @@
#include "MANYBODY/pair_tersoff_zbl.h"
#include "MANYBODY/pair_vashishta.h"
#include "USER-MISC/pair_tersoff_table.h"
#include "info.h"
#include "input.h"
#include "lammps.h"
#include "potential_file_reader.h"
@ -35,6 +36,7 @@
#include <mpi.h>
using namespace LAMMPS_NS;
using ::testing::MatchesRegex;
using utils::split_words;
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
@ -76,7 +78,8 @@ protected:
}
};
TEST_F(PotentialFileReaderTest, Sw)
// open for native units
TEST_F(PotentialFileReaderTest, Sw_native)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
@ -87,6 +90,37 @@ TEST_F(PotentialFileReaderTest, Sw)
ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
}
// open with supported conversion enabled
TEST_F(PotentialFileReaderTest, Sw_conv)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units real");
PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL);
if (!verbose) ::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
}
// open without conversion enabled
TEST_F(PotentialFileReaderTest, Sw_noconv)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units real");
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
if (Info::has_exceptions()) {
ASSERT_ANY_THROW(
PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL););
} else {
ASSERT_DEATH(
{ PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL); },
"");
}
std::string mesg = ::testing::internal::GetCapturedStdout();
ASSERT_THAT(mesg, MatchesRegex(".*ERROR on proc.*potential.*requires metal units but real.*"));
}
TEST_F(PotentialFileReaderTest, Comb)
{
if (!verbose) ::testing::internal::CaptureStdout();
@ -241,7 +275,7 @@ TEST_F(PotentialFileReaderTest, UnitConvert)
delete reader;
if (!verbose) ::testing::internal::CaptureStdout();
flag = utils::get_supported_conversions(utils::ENERGY);
flag = utils::get_supported_conversions(utils::ENERGY);
lmp->input->one("units real");
reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
if (!verbose) ::testing::internal::GetCapturedStdout();